Gaussian 09 GINC-KIMIK2121 CBGUSER 000156314 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.20139999999986 0 1 AuxInfo=1/0/N:16,17,11,12,20,18,6,7,8,5,15,14,19,9,10,13,21,4,3,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:46O1NNNCCCCC3C3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s9;s7;s8;s3s10;s3s9;s10;s11;s12;s13;s15;s18s19;s1s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9731.inp" -scrdir="/scratch/" chk=000156314.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 5 7 8 13 14 35 21 45 46 6 22 23 9 24 25 11 26 27 12 28 29 10 14 13 15 16 30 31 17 32 33 18 34 19 36 37 38 39 40 41 42 20 43 20 21 44 1.2434 1.459 1.4635 1.4637 1.3768 1.3691 1.0106 1.3917 1.0153 1.0115 1.5397 1.0987 1.0934 1.477 1.0944 1.0983 1.5265 1.0978 1.0935 1.5266 1.0977 1.0927 1.423 1.3758 1.3965 1.409 1.521 1.0934 1.0965 1.521 1.0966 1.0932 1.3994 1.0812 1.3997 1.0817 1.0948 1.0948 1.0947 1.0947 1.0947 1.0947 1.3978 1.0849 1.3934 1.4548 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 7 13 13 14 21 21 45 2 2 2 6 6 22 5 5 5 9 9 24 2 2 2 11 11 26 2 2 2 12 12 28 6 6 10 9 9 13 7 7 7 16 16 30 8 8 8 17 17 32 3 3 10 3 3 9 10 10 19 11 11 11 37 37 38 12 12 12 40 40 41 13 13 20 15 15 20 18 18 19 1 1 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 14 35 35 45 46 46 6 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 10 14 14 13 15 15 16 30 31 30 31 31 17 32 33 32 33 33 10 18 18 9 34 34 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 20 21 21 19 44 44 4 19 19 110.5866 110.5853 110.3255 110.1686 124.8712 124.9602 119.1749 126.2023 114.6226 111.9042 111.313 111.6479 109.9292 104.6236 107.1181 112.9527 111.7777 109.4113 106.7203 109.511 106.2164 110.3129 111.4158 111.3542 110.0806 105.6548 107.8395 110.3081 111.5425 111.9282 110.3388 104.5188 107.9617 126.5539 125.7308 107.7153 107.07 134.1591 118.771 111.3632 112.5604 110.6251 104.7436 109.3648 107.9561 111.3504 110.5454 112.5436 109.3256 105.0622 107.7982 107.1146 130.2189 122.6665 107.9315 120.4623 131.6062 119.1925 116.7957 124.0116 111.0855 110.9942 110.3274 108.2917 108.0645 107.9643 111.0747 111.028 110.3125 108.3038 108.0582 107.9498 117.5468 121.4484 121.0048 120.7829 119.5281 119.689 121.0403 117.9357 121.0239 120.8773 121.4019 117.7145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 14 14 35 35 13 13 35 35 45 45 46 46 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 14 14 6 6 10 10 9 9 15 15 9 9 13 13 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 3 3 10 10 10 10 36 36 13 13 43 43 15 15 21 21 15 15 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 21 21 21 21 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 6 22 23 6 22 23 11 26 27 11 26 27 12 28 29 12 28 29 10 18 10 18 9 34 9 34 1 19 1 19 9 24 25 9 24 25 9 24 25 10 14 10 14 10 14 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 13 15 13 15 3 34 3 34 3 18 3 18 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 20 43 20 43 20 21 20 21 19 44 19 44 18 44 18 44 1 4 1 4 -59.997 63.4538 -176.8914 177.4943 -59.0549 60.6 179.9902 -57.4317 63.0108 -57.3495 65.2285 -174.3289 -59.9937 62.999 -175.9154 177.3453 -59.662 61.4236 -0.0088 179.9926 -179.9927 0.0087 0.0111 -179.9626 179.995 0.0213 -0.4388 -179.541 179.7135 0.6112 -178.7669 60.859 -56.5046 57.0056 -63.3685 179.2679 -57.714 -178.0881 64.5483 -90.0422 90.0047 33.1816 -146.7715 147.7514 -32.2017 -179.1278 63.5871 -57.281 57.5143 -59.7708 179.3612 -58.6655 -175.9506 63.1814 -179.1324 -57.3994 63.1986 57.1748 178.9077 -60.4943 -58.6569 63.076 -176.326 -179.9565 0.0456 0.0035 -179.9944 179.9516 -0.0787 -0.0088 179.9609 0.0031 -179.9982 -179.9986 0.0001 179.9994 0.117 0.0017 -179.8807 -59.8685 60.6795 -179.6867 62.0643 -177.3878 -57.7539 177.5567 -61.8953 57.7386 -59.9013 60.6774 -179.6948 177.6601 -61.7612 57.8666 62.204 -177.2173 -57.5895 179.9916 -0.0078 -0.0067 179.9938 0.0033 -179.9909 179.8766 -0.1176 0.0117 179.9841 -179.9889 -0.0165 -0.0102 -179.9818 179.9839 0.0124 -179.1042 -0.0069 0.9016 179.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 258 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 13316 LenP2D= 41244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.04D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00227 0.00360 0.00414 0.00450 0.00481 0.00490 0.00874 0.01001 0.01360 0.01627 0.01796 0.01803 0.01889 0.01941 0.02017 0.02036 0.02054 0.02068 0.02091 0.02109 0.02133 0.02150 0.02230 0.02325 0.03431 0.03653 0.03684 0.04050 0.04140 0.04442 0.04579 0.04899 0.04903 0.05294 0.05452 0.05507 0.05553 0.05561 0.05567 0.05569 0.05614 0.05636 0.08229 0.08362 0.09408 0.09505 0.09518 0.09603 0.11937 0.12226 0.12830 0.12922 0.12986 0.13593 0.14937 0.15800 0.15953 0.15992 0.15999 0.16000 0.16001 0.16001 0.16008 0.16027 0.16047 0.16080 0.16154 0.17646 0.19992 0.21164 0.21205 0.22089 0.22280 0.22402 0.22656 0.23289 0.23625 0.24105 0.24561 0.24675 0.24873 0.25110 0.26179 0.27773 0.28930 0.29807 0.30303 0.30629 0.31379 0.33406 0.33724 0.33894 0.34038 0.34054 0.34078 0.34249 0.34261 0.34270 0.34274 0.34281 0.34309 0.34363 0.34409 0.34484 0.34559 0.34643 0.34983 0.35069 0.35348 0.35491 0.35816 0.35879 0.36628 0.37452 0.38681 0.39216 0.40168 0.41114 0.41748 0.43957 0.45098 0.45394 0.45697 0.45870 0.46068 0.46162 0.47200 0.47452 0.49969 0.50543 0.84875 RFO step: Lambda=-5.61115631D-08. 1 2 3 0.00218938 0.00000128 0.00000000 0.00000052 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.40471 2.80375 2.80809 2.80975 2.63678 2.65867 1.92264 2.62468 1.92524 1.92073 2.93785 2.11462 2.08781 2.85127 2.09481 2.08809 2.91878 2.11842 2.09281 2.91811 2.11736 2.09100 2.75332 2.63392 2.72365 2.67731 2.91791 2.09334 2.09042 2.91826 2.09076 2.09358 2.67136 2.05743 2.67303 2.07284 2.09162 2.09158 2.08804 2.09129 2.09128 2.08826 2.65164 2.07005 2.70581 2.84576 2.06836 1.97438 1.97325 1.97471 1.90571 2.18929 2.18813 2.04599 2.15893 2.07826 1.96099 1.95152 1.89678 1.91159 1.88561 1.85296 1.97083 1.90329 1.87975 1.91808 1.93314 1.85466 1.97418 1.94727 1.88894 1.90751 1.88622 1.85477 1.97447 1.94608 1.88741 1.90825 1.88804 1.85469 2.21555 2.21355 1.85396 1.87910 2.32794 2.07612 1.95953 1.91503 1.88921 1.91104 1.92967 1.85644 1.95753 1.88969 1.91685 1.92905 1.91066 1.85733 1.86803 2.28375 2.13140 1.91797 2.11083 2.25437 2.08633 2.07088 2.12597 1.94150 1.94060 1.94112 1.87884 1.88031 1.87855 1.94123 1.94016 1.94137 1.87799 1.88067 1.87952 2.05200 2.12423 2.10696 2.09488 2.16228 2.02603 2.12563 2.11564 2.04191 2.09716 2.12975 2.05627 -1.38337 0.77446 2.81413 2.62637 -1.49898 0.54068 2.63770 -1.48633 0.54830 -1.37278 0.78638 2.82101 -1.37530 0.78412 2.81707 2.63461 -1.48915 0.54379 0.00060 -3.13773 3.13111 -0.00722 -0.00128 3.13424 -3.13180 0.00372 0.00135 -3.14042 -3.13861 0.00280 3.10670 0.96910 -1.03651 0.92676 -1.21084 3.06674 -1.08429 3.06129 1.05568 -1.25580 1.86607 0.87351 -2.28780 2.91752 -0.24380 3.13197 1.00266 -1.01635 0.95113 -1.17819 3.08599 -1.06026 3.09361 1.07461 3.12390 -1.02617 0.99515 0.94384 3.07696 -1.18491 -1.06883 1.06429 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0.00039 0.00060 0.00037 0.00029 0.00069 0.00046 0.00039 0.00030 0.00044 0.00054 0.00068 0.00045 0.00059 0.00040 0.00033 0.00033 0.00034 0.00026 0.00026 0.00038 0.00031 0.00031 0.00031 0.00026 0.00024 0.00043 0.00038 0.00036 0.00042 0.00037 0.00035 0.00017 0.00012 0.00006 0.00000 -0.00037 -0.00017 -0.00024 -0.00005 0.00015 0.00002 0.00020 0.00006 0.00007 0.00012 0.00001 0.00006 0.00067 0.00069 0.00065 0.00075 0.00078 0.00074 0.00083 0.00085 0.00082 0.00052 0.00050 0.00052 0.00055 0.00053 0.00055 0.00049 0.00048 0.00049 -0.00023 -0.00010 -0.00006 0.00007 -0.00008 -0.00008 -0.00013 -0.00014 -0.00001 0.00012 -0.00014 -0.00001 0.00008 -0.00005 0.00009 -0.00004 -0.00056 -0.00042 -0.00057 -0.00043 -0.00001 -0.00010 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00007 0.00005 0.00006 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00005 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 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-0.00017 0.00053 0.00016 0.00047 0.00010 -0.00003 -0.00009 -0.00028 -0.00035 0.00120 0.00098 0.00090 0.00104 0.00083 0.00075 0.00115 0.00093 0.00086 0.00005 0.00004 0.00030 0.00029 0.00025 0.00024 -0.00009 -0.00017 -0.00011 -0.00009 -0.00017 -0.00011 -0.00005 -0.00013 -0.00007 -0.00010 -0.00009 -0.00015 0.00005 0.00006 0.00000 0.00004 0.00005 -0.00001 0.00024 0.00013 0.00024 0.00014 -0.00047 -0.00006 -0.00047 -0.00006 0.00007 -0.00004 0.00016 0.00005 0.00014 0.00015 0.00003 0.00003 0.00054 0.00053 0.00052 0.00059 0.00057 0.00056 0.00067 0.00066 0.00065 0.00042 0.00042 0.00043 0.00039 0.00039 0.00040 0.00035 0.00034 0.00035 -0.00020 -0.00006 -0.00006 0.00008 -0.00009 -0.00010 -0.00009 -0.00011 0.00000 0.00013 -0.00014 -0.00001 0.00008 -0.00005 0.00009 -0.00003 -0.00053 -0.00046 -0.00055 -0.00048 2.40469 2.80365 2.80807 2.80977 2.63678 2.65865 1.92263 2.62467 1.92524 1.92072 2.93778 2.11467 2.08788 2.85130 2.09484 2.08806 2.91875 2.11842 2.09281 2.91808 2.11733 2.09099 2.75329 2.63392 2.72366 2.67732 2.91786 2.09338 2.09041 2.91823 2.09075 2.09360 2.67135 2.05743 2.67303 2.07284 2.09163 2.09158 2.08806 2.09129 2.09129 2.08825 2.65163 2.07005 2.70579 2.84577 2.06836 1.97470 1.97306 1.97476 1.90573 2.18927 2.18813 2.04600 2.15891 2.07827 1.96100 1.95165 1.89676 1.91155 1.88555 1.85291 1.97076 1.90345 1.87974 1.91819 1.93295 1.85466 1.97403 1.94740 1.88904 1.90743 1.88623 1.85477 1.97434 1.94606 1.88750 1.90822 1.88819 1.85464 2.21573 2.21333 1.85399 1.87909 2.32798 2.07609 1.95959 1.91501 1.88905 1.91108 1.92971 1.85647 1.95753 1.88971 1.91673 1.92904 1.91076 1.85732 1.86803 2.28374 2.13141 1.91794 2.11086 2.25436 2.08634 2.07085 2.12599 1.94155 1.94058 1.94112 1.87882 1.88030 1.87855 1.94122 1.94014 1.94136 1.87801 1.88067 1.87955 2.05201 2.12421 2.10696 2.09489 2.16231 2.02599 2.12562 2.11566 2.04191 2.09716 2.12972 2.05631 -1.38270 0.77519 2.81487 2.62685 -1.49845 0.54123 2.63713 -1.48702 0.54775 -1.37327 0.78576 2.82053 -1.37645 0.78282 2.81574 2.63312 -1.49079 0.54213 0.00024 -3.13797 3.13081 -0.00739 -0.00075 3.13441 -3.13133 0.00383 0.00133 -3.14051 -3.13889 0.00245 3.10790 0.97008 -1.03560 0.92781 -1.21001 3.06749 -1.08314 3.06222 1.05654 -1.25574 1.86612 0.87381 -2.28751 2.91777 -0.24355 3.13188 1.00249 -1.01645 0.95104 -1.17836 3.08588 -1.06031 3.09349 1.07454 3.12380 -1.02626 0.99500 0.94389 3.07702 -1.18492 -1.06879 1.06434 3.08560 3.12437 -0.02553 -0.00077 3.13251 -3.12424 0.02447 0.00093 -3.13354 0.00033 3.13890 -3.13436 0.00420 -3.13520 0.00274 -0.00266 3.13529 -1.04470 1.04916 -3.14080 1.08693 -3.10240 -1.00918 3.12687 -1.06246 1.03076 -1.05256 1.03976 3.13411 3.12004 -1.07083 1.02352 1.07964 -3.11123 -1.01687 3.13604 -0.00521 -0.00173 3.14021 -0.00115 -3.14145 -3.13897 0.00391 -0.00225 3.14113 3.13900 -0.00080 0.00374 -3.13957 -3.13905 0.00083 -3.13614 0.00571 0.00670 -3.13463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.008771 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.381265e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 5 7 8 13 14 35 21 45 46 6 22 23 9 24 25 11 26 27 12 28 29 10 14 13 15 16 30 31 17 32 33 18 34 19 36 37 38 39 40 41 42 20 43 20 21 44 1.2725 1.4837 1.486 1.4869 1.3953 1.4069 1.0174 1.3889 1.0188 1.0164 1.5546 1.119 1.1048 1.5088 1.1085 1.105 1.5446 1.121 1.1075 1.5442 1.1205 1.1065 1.457 1.3938 1.4413 1.4168 1.5441 1.1077 1.1062 1.5443 1.1064 1.1079 1.4136 1.0887 1.4145 1.0969 1.1068 1.1068 1.1049 1.1067 1.1067 1.1051 1.4032 1.0954 1.4319 1.5059 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 5 5 7 13 13 14 21 21 45 2 2 2 6 6 22 5 5 5 9 9 24 2 2 2 11 11 26 2 2 2 12 12 28 6 6 10 9 9 13 7 7 7 16 16 30 8 8 8 17 17 32 3 3 10 3 3 9 10 10 19 11 11 11 37 37 38 12 12 12 40 40 41 13 13 20 15 15 20 18 18 19 1 1 4 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 7 8 8 14 35 35 45 46 46 6 22 23 22 23 23 9 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 10 14 14 13 15 15 16 30 31 30 31 31 17 32 33 32 33 33 10 18 18 9 34 34 19 36 36 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 20 21 21 19 44 44 4 19 19 113.1235 113.0589 113.1424 109.1892 125.437 125.3705 117.2268 123.6974 119.0758 112.3565 111.8137 108.6773 109.5262 108.0373 106.1668 112.9205 109.0503 107.7015 109.898 110.761 106.2645 113.1122 111.5705 108.2282 109.2925 108.0725 106.2705 113.1288 111.5021 108.1407 109.3347 108.1766 106.2661 126.9417 126.8268 106.2241 107.6643 133.381 118.9531 112.2727 109.7229 108.2438 109.4945 110.5618 106.3661 112.158 108.271 109.8272 110.5263 109.4726 106.4174 107.0304 130.8491 122.1202 109.8919 120.9414 129.1656 119.538 118.6526 121.8091 111.24 111.1885 111.2177 107.6496 107.7339 107.6328 111.2245 111.1632 111.2325 107.6011 107.7544 107.6884 117.5708 121.7095 120.7197 120.0276 123.8896 116.0828 121.7899 121.2175 116.9926 120.1583 122.026 117.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 14 14 35 35 13 13 35 35 45 45 46 46 2 2 2 22 22 22 23 23 23 5 5 24 24 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 6 6 14 14 6 6 10 10 9 9 15 15 9 9 13 13 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 3 3 10 10 10 10 36 36 13 13 43 43 15 15 21 21 15 15 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 14 14 14 14 21 21 21 21 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 6 22 23 6 22 23 11 26 27 11 26 27 12 28 29 12 28 29 10 18 10 18 9 34 9 34 1 19 1 19 9 24 25 9 24 25 9 24 25 10 14 10 14 10 14 16 30 31 16 30 31 16 30 31 17 32 33 17 32 33 17 32 33 13 15 13 15 3 34 3 34 3 18 3 18 19 36 19 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 20 43 20 43 20 21 20 21 19 44 19 44 18 44 18 44 1 4 1 -79.2613 44.3731 161.2375 150.4802 -85.8855 30.9789 151.129 -85.1604 31.4155 -78.6544 45.0561 161.632 -78.799 44.927 161.406 150.9519 -85.322 31.157 0.0342 -179.7787 179.3993 -0.4137 -0.0735 179.5789 -179.4391 0.2133 0.0776 -179.9328 -179.8291 0.1605 178.0008 55.5251 -59.3876 53.0997 -69.376 175.7113 -62.1254 175.3989 60.4862 -71.9518 106.918 50.0486 -131.0816 167.1618 -13.9684 179.4488 57.448 -58.2324 54.4956 -67.5052 176.8144 -60.7484 177.2509 61.5705 178.9863 -58.7951 57.0178 54.0781 176.2967 -67.8904 -61.2393 60.9792 176.7921 178.9996 -1.4701 -0.0583 179.4721 -178.979 1.4056 0.0803 -179.5352 0.015 179.8479 -179.5949 0.238 -179.6422 0.1482 -0.1537 179.6368 -59.8878 60.0821 -179.9842 62.2428 -177.7873 -57.8536 179.1176 -60.9125 59.0212 -60.3313 59.5498 179.5468 178.7425 -61.3764 58.6206 61.8393 -178.2796 -58.2826 179.6932 -0.2948 -0.0956 179.9164 -0.061 -179.9859 -179.8446 0.2305 -0.1285 179.9662 179.8597 -0.0457 0.2096 -179.8813 -179.8598 0.0493 -179.6571 0.3535 0.4153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:16,17,11,12,20,18,6,7,8,5,15,14,19,9,10,13,21,4,3,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:46O1NNNCCCCC3C3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s9;s7;s8;s3s10;s3s9;s10;s11;s12;s13;s15;s18s19;s1s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.359365 0.000000 6.353618 5.850629 0.000000 2.293202 6.631099 6.292622 0.000000 7.370854 1.459025 4.473376 5.920230 0.000000 6.870505 2.485045 3.651471 5.540306 1.539678 0.000000 7.938723 1.463478 6.473462 5.966417 2.402525 2.907349 0.000000 9.108277 1.463658 6.793815 7.383934 2.402654 3.784393 2.402529 0.000000 6.150106 3.799874 2.219779 5.292077 2.515116 1.477001 4.274117 4.916876 0.000000 4.775866 4.746187 2.230995 4.200910 3.445919 2.590358 4.956699 5.771750 1.422990 0.000000 9.245659 2.454197 7.930382 7.149755 3.756040 4.307180 1.526515 2.841152 5.733641 6.468855 0.000000 9.857932 2.454357 6.688723 8.370503 2.870891 4.267831 3.757372 1.526618 5.157755 6.145803 4.227805 0.000000 4.976902 5.909966 1.376821 5.023878 4.523578 3.703451 6.280347 6.861400 2.267508 1.396454 7.791224 7.004357 0.000000 6.958020 4.684986 1.369148 6.437222 3.399597 2.539268 5.407077 5.693766 1.375838 2.260376 6.797985 5.589566 2.251685 0.000000 3.604434 5.077291 3.557638 2.791874 3.963488 3.288962 4.932263 6.040365 2.608434 1.409037 6.404145 6.682993 2.414450 3.655116 0.000000 9.223905 3.805089 8.793096 7.000789 4.919344 5.216817 2.516984 4.252336 6.574626 7.101389 1.520984 5.702471 8.479644 7.755865 6.783064 0.000000 10.836466 3.805168 7.958984 9.361890 4.274394 5.737259 4.918591 2.516890 6.554948 7.437233 5.127602 1.521000 8.246044 6.949692 7.887719 6.528838 0.000000 4.194136 7.120284 2.518364 4.866237 5.741103 4.988347 7.373148 8.008961 3.611852 2.453151 8.891524 8.196755 1.399399 3.621648 2.830534 9.458730 9.356013 0.000000 2.355234 6.427488 4.121548 2.436444 5.291125 4.667506 6.242770 7.301041 3.812540 2.422497 7.685451 7.910932 2.763868 4.612603 1.399713 7.951740 9.029981 2.429824 0.000000 2.796787 7.318170 3.722958 3.709720 6.038754 5.356222 7.330634 8.178944 4.193980 2.800294 8.818879 8.581445 2.391934 4.597169 2.428414 9.198090 9.693992 1.397780 1.393423 0.000000 1.243350 7.135847 5.574297 1.391692 6.179018 5.678169 6.706580 7.927126 5.065581 3.753865 8.030406 8.714987 4.218607 5.997871 2.466304 8.059463 9.743225 3.754213 1.454760 2.462918 0.000000 6.634544 2.121576 4.573495 5.198106 1.098671 2.175058 2.702228 2.667163 2.754546 3.244405 4.106581 3.253633 4.352374 3.762520 3.481541 5.113726 4.428247 5.397414 4.699462 5.517423 5.472457 0.000000 7.953874 2.121662 4.224935 6.722870 1.093447 2.101506 3.367587 2.682047 2.674377 3.747919 4.570890 2.516043 4.551481 3.118115 4.534012 5.856999 3.913246 5.817061 5.787783 6.325452 6.814711 1.763495 0.000000 6.398581 2.779499 4.243961 4.863556 2.195142 1.094406 2.609737 4.147081 2.075898 2.714034 3.998216 4.942039 4.002075 3.322664 2.981835 4.619000 6.368579 5.135537 4.361345 5.254502 5.178294 2.557726 3.039389 0.000000 7.819963 2.712059 3.993002 6.509622 2.168120 1.098255 3.243501 4.062415 2.114529 3.409243 4.405517 4.398402 4.333315 2.714841 4.242549 5.378221 5.917908 5.679749 5.594295 6.187929 6.641044 3.077983 2.450721 1.753628 0.000000 7.207607 2.126097 6.549711 5.171867 2.656888 3.260132 1.097833 2.717121 4.406623 4.795392 2.164780 4.132096 6.150320 5.649389 4.507129 2.745917 5.140164 7.097626 5.707187 6.881548 6.004196 2.488498 3.684428 2.845329 3.885278 0.000000 7.656557 2.122045 6.151387 5.714282 2.698037 2.571684 1.093534 3.364576 3.938031 4.611120 2.104033 4.568095 5.943128 5.098165 4.598073 2.684703 5.852320 7.038345 5.923659 7.003480 6.419997 3.122145 3.687575 1.987853 2.786716 1.771049 0.000000 8.582295 2.127723 6.954739 6.858020 2.702756 4.144146 2.674199 1.097720 5.123311 5.735155 3.217290 2.168056 6.840890 6.005662 5.804704 4.402455 2.747069 7.857622 6.955321 7.884358 7.446899 2.499303 3.092191 4.394261 4.664233 2.524637 3.705745 0.000000 9.972015 2.128573 7.791949 8.124251 3.367777 4.605390 2.691608 1.092702 5.854853 6.743791 2.493172 2.088291 7.875420 6.637769 6.958474 3.900677 2.666382 9.036344 8.233490 9.171904 8.780904 3.694904 3.672546 4.855080 4.736135 3.128041 3.671729 1.771661 0.000000 9.721153 2.773544 8.506511 7.626597 4.122561 4.980045 2.192345 2.560817 6.357264 7.070288 1.093367 3.939862 8.369897 7.388632 6.984811 2.086932 4.543102 9.448486 8.227625 9.359555 8.528865 4.340744 4.827150 4.795965 5.152469 2.535810 3.044946 2.793329 1.937368 0.000000 10.008485 2.697118 8.100829 7.971642 4.059326 4.474502 2.170653 3.178804 5.949565 6.861985 1.096488 4.313414 8.125304 6.873298 6.975939 2.149805 5.269302 9.314083 8.313149 9.371812 8.776474 4.650901 4.727371 4.279497 4.298708 3.078155 2.461981 3.843128 2.701967 1.771138 0.000000 10.505301 2.696947 6.809012 9.020155 3.222944 4.369752 4.047447 2.169804 5.320385 6.480710 4.381057 1.096574 7.292917 5.602626 7.159712 5.901315 2.149383 8.571452 8.447258 9.069415 9.336967 3.889907 2.763176 5.104429 4.222089 4.661456 4.704825 3.079776 2.442464 4.223354 4.187600 0.000000 9.290532 2.770300 5.871642 8.006788 2.592144 3.968190 4.136159 2.192095 4.574616 5.502278 4.917665 1.093191 6.220806 4.878920 6.138766 6.346447 2.091099 7.378321 7.296618 7.839690 8.192996 2.850945 1.943139 4.774950 4.218906 4.382902 4.842097 2.543884 3.032649 4.746432 5.078547 1.769289 0.000000 8.039099 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8.442240 6.895018 1.106839 6.823166 9.731012 7.916135 9.274874 7.896745 5.230126 6.186608 5.264648 6.282147 2.575379 3.175203 5.045281 4.034927 2.551347 3.117609 5.963401 6.711704 8.870262 10.397563 5.820856 0.000000 8.500261 4.221763 8.600412 6.298806 5.065969 5.177709 2.834637 5.160218 6.383085 6.706137 2.201065 6.374395 8.123544 7.662983 6.198893 1.106818 7.500218 8.971795 7.250910 8.567854 7.331082 5.113139 6.096756 4.316991 5.537442 3.117543 2.608992 5.699058 4.805231 3.108519 2.557301 6.187287 6.899057 8.100591 9.590073 5.165830 1.786899 0.000000 10.199624 4.719927 9.860982 7.971043 5.916608 6.209297 3.527923 5.280438 7.584723 8.121120 2.200014 6.317618 9.538285 8.778493 7.755972 1.104941 7.231472 10.494298 8.884829 10.181811 9.016571 6.150777 6.804009 5.510372 6.336228 3.790428 3.800850 5.963241 4.613782 2.521869 2.544808 5.964006 7.061824 9.051330 10.827933 6.734773 1.786344 1.785175 0.000000 10.997815 4.214696 8.283640 9.567374 4.654869 5.987809 5.292091 2.834848 6.820264 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8.058745 1.786530 1.785773 0.000000 4.857968 8.104034 2.904663 5.903844 6.661452 6.002508 8.545111 9.027803 4.534372 3.496803 9.887082 9.448387 2.196843 4.228157 3.974483 10.568880 10.577487 1.095424 3.470271 2.176992 4.669773 6.264798 6.676753 6.337350 6.655874 8.789969 7.837424 8.775514 9.988382 10.632506 9.824429 9.917693 8.643123 5.081462 2.883869 5.071241 10.817076 10.043674 11.555948 10.323958 11.430953 11.023257 0.000000 2.409451 8.242828 4.707509 4.001028 6.949918 6.529758 8.285024 9.199754 5.352086 3.922818 9.647892 9.993096 3.417843 5.684900 3.433769 10.003127 11.101981 2.181496 2.161208 1.094527 2.618058 6.223979 7.244721 6.558302 7.450261 8.284431 7.490989 8.827310 10.001652 10.466258 9.792598 10.533477 9.399781 6.726682 5.090801 4.350301 10.064029 9.381778 11.035723 10.773638 11.796327 11.757492 2.530059 0.000000 2.501894 7.269327 7.467491 1.018792 6.654177 6.729188 6.527039 8.174690 6.505378 5.376303 7.623007 9.505187 6.150416 7.641321 3.961730 7.330376 10.531450 5.832067 3.398509 4.552741 2.064420 5.693958 7.418397 6.242965 7.805074 6.114834 5.776409 7.802662 8.515014 8.454170 8.129550 10.004338 9.417116 8.680249 8.301269 3.637938 7.044627 6.669242 8.317597 10.259129 10.821190 11.482845 6.728810 4.615942 0.000000 3.241241 5.569250 6.247182 1.016405 4.957428 5.016362 4.883856 6.567678 4.949469 4.011892 6.049202 7.863975 5.057941 6.189572 2.634320 5.956369 8.976860 5.122181 2.699691 4.110646 2.128058 4.060089 5.786544 4.520700 6.085365 4.604521 4.091141 6.302535 6.957515 6.903904 6.497126 8.310909 7.773503 7.178272 7.171697 2.007330 5.806254 5.335179 6.991833 8.795758 9.294022 9.903024 6.156479 4.586471 1.754268 0.000000 0.3668725 0.1449824 0.1167379 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 250 250 250 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 13215 LenP2D= 40744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.52D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 248 248 250 250 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -900.593482384170 -900.612987249583 -0.019504865412 -900.895525667558 -0.282538417975 -897.882596424176 3.012929243381 -900.718718001559 -2.836121577383 -901.057157696105 -0.338439694545 -901.071646138218 -0.014488442113 -901.073647541473 -0.002001403255 -901.074535770391 -0.000888228918 -901.074557206226 -0.000021435835 -901.074567548745 -0.000010342519 -901.074565252469 0.000002296276 -901.074568412246 -0.000003159777 -901.074568403233 0.000000009014 -901.074568484983 -0.000000081750 -901.074568495515 -0.000000010532 -901.074568495772 -0.000000000257 -901.074568495805 -0.000000000033 -901.074568495842 -0.000000000036 -901.074568496 19 8.980146143912e+02 -5.359193092195e+03 1.929008980751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 2818572288 MDV= 2242707792 LenX= 2242707792 LenY= 2242639751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56423306e+00 1.11258012e+00 -4.20532281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.036399141 -0.013180432 0.013748673 0.001625627 -0.000147176 -0.005915317 -0.023953872 0.024357701 0.003386220 0.002568195 -0.009729799 0.001505435 -0.009343895 0.008216882 -0.015694333 0.002277442 -0.005631979 -0.004847597 0.019586548 -0.000806210 -0.011372368 0.007619406 0.023893155 -0.002770093 0.020207554 -0.002594375 -0.005067796 0.005137135 -0.022687627 0.003385726 0.001424508 -0.013540462 0.000944375 0.001619787 0.003957866 0.012350350 -0.022829484 0.016816857 0.004168976 0.011576145 0.005662950 -0.004056054 0.008749827 0.013665252 -0.004796836 -0.000536399 -0.004403814 -0.006328209 0.006793465 0.001208750 0.002337480 -0.004163201 -0.000288219 0.001150477 0.027217481 -0.006716169 -0.006578146 -0.019524160 0.023923925 0.001809273 0.017045030 -0.015328475 -0.004215502 -0.008412660 -0.006301340 0.010947811 0.004230781 0.003918921 0.003271138 0.001931049 -0.008090154 -0.001820937 0.006466982 0.000952697 -0.001948659 -0.007781826 -0.009369146 0.010848688 -0.005824856 0.002691954 -0.004396885 -0.005417503 -0.007397362 0.012534753 0.002855084 -0.006329535 -0.004335833 0.003860893 0.005019304 0.006372666 0.001582850 0.006587938 -0.002262181 -0.000157000 0.000768060 -0.007177590 -0.008496120 0.002935938 -0.002446631 0.005197342 0.001132401 -0.002313406 -0.003667151 0.005376691 -0.000047507 0.004006144 -0.008051546 0.000157982 -0.003606422 -0.004839945 0.004403329 -0.004374321 -0.002588348 -0.006531637 0.004978661 -0.004742315 -0.001887924 -0.001898383 -0.003499175 0.006331450 0.007494205 -0.003248386 0.000487992 0.002469010 0.005861034 0.003369684 -0.005348795 0.004782614 0.000767639 -0.002248780 -0.006894332 0.001907203 -0.007126581 -0.001238476 0.002321652 0.002589398 0.005913910 -0.001697531 0.036399141 0.009222149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.102641640607 -901.102673857982 -0.000032217375 -901.102673788151 0.000000069832 -901.102673925697 -0.000000137547 -901.102673930005 -0.000000004308 -901.102673933852 -0.000000003847 -901.102673934131 -0.000000000278 -901.102673934132 -0.000000000001 -901.102673934127 0.000000000005 -901.102673934 9 8.964709228199e+02 -5.299851229622e+03 1.900322502407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584754157. IVT= 225082 IEndB= 225082 NGot= 2818572288 MDV= 2242707792 LenX= 2242707792 LenY= 2242639751 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.719525 -14.049446 -14.012508 -13.983491 -9.995829 -9.944784 -9.936124 -9.917135 -9.916744 -9.914533 -9.913984 -9.912009 -9.909824 -9.909304 -9.905848 -9.900082 -9.898848 -9.889863 -9.888443 -9.884999 -9.883014 -0.932013 -0.903096 -0.832834 -0.816709 -0.770963 -0.733672 -0.706995 -0.695907 -0.683783 -0.671861 -0.649946 -0.616913 -0.594471 -0.590185 -0.554612 -0.547615 -0.526442 -0.525664 -0.510102 -0.504008 -0.491063 -0.481558 -0.441386 -0.438172 -0.430504 -0.426083 -0.409066 -0.401060 -0.394301 -0.389334 -0.382684 -0.379064 -0.371699 -0.360363 -0.356492 -0.354906 -0.351232 -0.347923 -0.341080 -0.335631 -0.324091 -0.318978 -0.316001 -0.308984 -0.301739 -0.294990 -0.293469 -0.290863 -0.288273 -0.278693 -0.275530 -0.247928 -0.219270 -0.205143 -0.193403 -0.185851 -0.157578 -0.061583 -0.040627 0.016771 0.038246 0.040967 0.048796 0.075334 0.079643 0.083389 0.090437 0.099430 0.106014 0.108869 0.112348 0.118846 0.119889 0.128047 0.131119 0.131966 0.141895 0.148500 0.153003 0.157056 0.161284 0.162422 0.169801 0.172712 0.177916 0.179595 0.182325 0.185531 0.187522 0.190864 0.193486 0.199489 0.200871 0.209962 0.216938 0.220719 0.227165 0.232375 0.233892 0.238518 0.241289 0.246100 0.251904 0.263443 0.266919 0.274736 0.276229 0.277260 0.283305 0.287206 0.298426 0.299135 0.304790 0.309450 0.320033 0.330951 0.334044 0.337698 0.347311 0.350659 0.352068 0.357082 0.364763 0.368657 0.379524 0.381320 0.388558 0.390410 0.393052 0.407724 0.412330 0.413799 0.417585 0.422161 0.423303 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42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13251 0.85921 0.97130 0.85871 1.04340 1.29622 1.03814 0.24917 0.45457 0.38224 1.15937 0.83090 0.82449 0.77704 0.95072 0.96419 1.09910 0.10519 0.11862 0.27756 1.15912 0.83117 0.82602 0.72354 0.98836 0.99334 1.14105 0.13924 0.16120 0.43801 1.15912 0.83129 0.82366 0.73327 0.98678 0.98020 1.17542 0.19398 0.23031 0.52840 1.17437 0.81414 0.73261 0.64448 0.81957 0.91193 0.88686 0.07274 0.19475 0.12962 1.17425 0.81411 0.72136 0.67865 0.87693 0.92040 0.88162 0.12720 0.24693 0.12728 1.17437 0.81419 0.73348 0.62479 0.90858 0.79995 0.91109 0.15133 0.05154 0.15533 1.17436 0.81420 0.73362 0.62545 0.87272 0.90445 0.84356 0.12047 0.12110 0.12070 1.17430 0.81398 0.74414 0.38942 0.89650 0.88869 0.82647 -0.18899 -0.14654 0.19391 1.17429 0.81376 0.74624 0.50242 0.89408 0.91623 0.81921 -0.10252 -0.07805 0.21122 1.17431 0.81425 0.72749 0.59823 0.88435 0.86777 0.90071 0.14185 0.07937 0.17604 1.17431 0.81425 0.72737 0.59853 0.88846 0.87280 0.89117 0.14455 0.11593 0.13536 1.17433 0.81394 0.76097 0.31313 0.94632 0.82045 0.82442 -0.07948 0.01400 0.18222 1.17436 0.81413 0.75188 0.53194 0.80251 0.95557 0.83747 0.14430 0.16631 0.26322 1.17433 0.81387 0.74379 0.59817 0.91902 0.92044 0.78178 0.13758 0.18288 0.25312 1.17426 0.81439 0.72417 0.68435 0.91664 0.87045 0.91375 0.22885 0.13992 0.21809 1.17426 0.81439 0.72426 0.68422 0.89777 0.91708 0.88603 0.19203 0.22789 0.16654 1.17432 0.81414 0.74439 0.54122 0.90447 0.93155 0.79959 0.07375 0.11404 0.24303 1.17433 0.81396 0.75047 0.44767 0.91031 0.88976 0.81215 -0.28739 -0.05304 0.21084 1.17439 0.81404 0.75207 0.58030 0.94285 0.90436 0.75989 0.16866 0.06199 0.22152 1.17457 0.81396 0.79068 0.25343 0.84292 0.89448 0.73862 0.06041 0.15035 0.16882 0.51445 0.27952 0.51734 0.26378 0.51314 0.28033 0.51198 0.25844 0.51246 0.30611 0.51824 0.29129 0.51268 0.30451 0.51755 0.28383 0.51539 0.28960 0.51243 0.27117 0.51255 0.27278 0.51557 0.29088 0.51453 0.21442 0.49344 0.19904 0.51919 0.27960 0.51052 0.28228 0.51077 0.28328 0.51090 0.26739 0.51048 0.28081 0.51070 0.28169 0.51102 0.26962 0.51445 0.25433 0.50844 0.21299 0.48844 0.17813 0.49594 0.19035 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.285471 -0.107179 -0.401047 -0.642438 -0.381076 -0.568738 -0.324638 -0.330621 0.408118 0.103117 -0.364363 -0.362725 0.229695 -0.441683 -0.524998 -0.684860 -0.684468 -0.340500 0.330953 -0.380070 0.111759 0.206032 0.218886 0.206537 0.229577 0.181435 0.190479 0.182804 0.198620 0.195016 0.216394 0.214664 0.193552 0.271047 0.307517 0.201214 0.207202 0.205944 0.221717 0.208712 0.207606 0.219355 0.231220 0.278564 0.333428 0.313714 0.00000 1.64152965e+00 1.07803639e+00 -2.94436460e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1724 2.7401 -0.7484 5.0474 -149.9223 -105.1172 -132.6281 -21.3913 6.7237 -1.1987 -20.6997 24.1053 -3.4056 -21.3913 6.7237 -1.1987 60.9845 59.8278 -1.9867 -45.5843 112.7198 -19.8167 -9.9946 7.7079 -16.8183 -5.1128 -9391.5387 -2564.9485 -946.8106 -638.6419 -33.3290 -118.5855 -181.6732 -192.9581 -59.6528 -2000.6228 -1691.4312 -681.0298 38.8515 -16.0861 -14.3438 0 -901.1026739 3.805E-9 1.345E-5 -15.3897537,17.9217213,-2.5319676,-15.903916,4.998885,-0.8911833 C01 [X(C17H25N3O1)] 1.6415297 1.0780364 -0.2944365 @ 0.000014317 0.000009571 0.000009806 -0.000005563 0.000025422 -0.000070236 0.000013845 -0.000010338 -0.000026395 -0.000003273 0.000015001 0.000008127 -0.000012203 -0.000006575 0.000008157 0.000035063 -0.000021648 0.000011208 0.000031406 -0.000013076 -0.000020739 0.000024583 0.000009855 0.000036007 -0.000036793 -0.000021709 0.000005537 0.000023457 0.000019020 0.000004455 -0.000016337 -0.000009956 0.000021269 0.000006635 -0.000004458 -0.000000686 -0.000012012 -0.000003765 0.000007218 0.000012196 0.000022682 0.000021802 -0.000005067 0.000000864 0.000012688 -0.000006658 0.000014943 0.000012498 -0.000001447 -0.000000107 0.000003507 0.000009659 -0.000003391 0.000003809 -0.000001879 0.000007577 0.000002670 -0.000000331 -0.000008378 0.000001854 -0.000006728 -0.000015526 -0.000025748 -0.000015424 0.000004051 0.000004976 -0.000003159 0.000019331 0.000008425 0.000009289 -0.000006045 -0.000019450 -0.000018165 -0.000000416 -0.000003037 0.000002373 -0.000022784 0.000005797 -0.000007254 0.000002183 -0.000013082 0.000001344 0.000010154 -0.000003285 -0.000014904 0.000002026 0.000013274 0.000022068 -0.000006835 0.000000874 -0.000022910 0.000007848 0.000004839 0.000000363 -0.000004627 -0.000002643 -0.000010623 -0.000000931 -0.000004310 0.000009305 -0.000001599 0.000002459 -0.000004260 -0.000004831 -0.000016500 0.000002641 0.000001908 0.000001186 -0.000006729 -0.000002881 0.000008336 0.000000686 0.000000646 0.000002153 0.000009193 -0.000005314 0.000001974 -0.000001307 0.000001961 -0.000000652 0.000002115 -0.000005708 -0.000006850 -0.000007438 0.000001761 -0.000003227 -0.000001302 0.000002634 -0.000006023 -0.000000245 0.000000864 -0.000004482 -0.000003395 0.000000368 0.000005390 -0.000005132 0.000000225 -0.000002948 262.20139999999986 AuxInfo=1/0/N:16,17,11,12,20,18,6,7,8,5,15,14,19,9,10,13,21,4,3,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:46O1NNNCCCCC3C3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s9;s7;s8;s3s10;s3s9;s10;s11;s12;s13;s15;s18s19;s1s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000156314 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:16,17,11,12,20,18,6,7,8,5,15,14,19,9,10,13,21,4,3,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:46O1NNNCCCCC3C3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s9;s7;s8;s3s10;s3s9;s10;s11;s12;s13;s15;s18s19;s1s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8706.inp" -scrdir="/scratch/" chk=000156314-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000030 0.107076 0.025447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.462948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1601.9551208000 260 604 260 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:16,17,11,12,20,18,6,7,8,5,15,14,19,9,10,13,21,4,3,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:46O1NNNCCCCC3C3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s9;s7;s8;s3s10;s3s9;s10;s11;s12;s13;s15;s18s19;s1s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.239050 0.000000 6.446329 6.040165 0.000000 2.307438 6.500379 6.468214 0.000000 7.224731 1.483682 4.639407 5.775505 0.000000 7.051530 2.524469 3.757008 5.780081 1.554644 0.000000 7.882575 1.485977 6.791256 5.883013 2.478122 3.204786 0.000000 9.180472 1.486854 6.970860 7.465623 2.477932 3.797868 2.481039 0.000000 6.291568 3.866687 2.292709 5.494910 2.553536 1.508826 4.524496 4.985981 0.000000 4.879189 4.716449 2.280849 4.358441 3.363472 2.653641 5.085284 5.819688 1.456994 0.000000 9.159159 2.528956 7.997682 7.065486 3.798681 4.268415 1.544550 3.207405 5.707302 6.394712 0.000000 10.276486 2.529627 7.106219 8.729277 3.206283 4.270579 3.800652 1.544196 5.363879 6.429260 4.276724 0.000000 5.051659 5.981669 1.395324 5.169517 4.557817 3.807695 6.484744 6.982515 2.339785 1.441297 7.787714 7.406976 0.000000 7.067505 4.891533 1.406908 6.622543 3.595244 2.596219 5.753249 5.847744 1.393809 2.280419 6.858103 5.898625 2.284034 0.000000 3.727442 4.908467 3.613154 2.943255 3.739365 3.341678 4.899522 6.021445 2.639261 1.416773 6.242637 6.922697 2.462033 3.681996 0.000000 9.173194 3.895639 8.966830 6.947657 4.997357 5.363490 2.564705 4.565904 6.691002 7.145175 1.544094 5.757110 8.576117 7.939612 6.726762 0.000000 11.341575 3.895326 8.332953 9.812976 4.560176 5.750088 4.999405 2.562838 6.743114 7.727713 5.372577 1.544275 8.638479 7.203895 8.173122 6.747944 0.000000 4.220772 7.142753 2.554507 4.951202 5.727850 5.097649 7.505100 8.113498 3.691663 2.498453 8.852212 8.640356 1.413621 3.673170 2.879081 9.497789 9.809727 0.000000 2.433004 6.251962 4.185004 2.479694 5.079367 4.738454 6.163876 7.286133 3.865822 2.446231 7.508383 8.216478 2.812013 4.658290 1.414505 7.845761 9.391625 2.477095 0.000000 2.817913 7.233083 3.760544 3.751093 5.917520 5.447713 7.344417 8.222682 4.257884 2.829506 8.707473 8.976450 2.409031 4.638418 2.465374 9.154469 10.128666 1.403187 1.431852 0.000000 1.272515 6.988976 5.690799 1.388922 6.008089 5.846140 6.625990 7.972745 5.204801 3.857729 7.907964 9.083059 4.314232 6.117507 2.577612 7.979794 10.191311 3.808548 1.505913 2.492797 0.000000 6.305853 2.165031 4.698609 4.838869 1.119008 2.198185 2.661351 2.984385 2.759561 3.057306 4.173159 3.977534 4.305822 3.933640 3.080603 5.128672 5.152413 5.279065 4.311123 5.254836 5.105625 0.000000 7.762518 2.114667 4.513429 6.523365 1.104823 2.168228 3.396054 2.523392 2.800312 3.710285 4.625880 2.792789 4.650913 3.472761 4.319301 5.930581 4.024831 5.851201 5.574131 6.217109 6.608689 1.777996 0.000000 6.804556 2.739979 4.374070 5.343630 2.184207 1.108528 2.884570 4.192629 2.154972 2.917366 3.803645 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6.110222 7.352388 5.554725 2.192495 9.106175 8.709174 9.484623 9.603561 4.555254 3.393398 4.896125 3.901651 4.502155 4.709037 3.091156 2.477515 3.575051 3.919023 0.000000 9.920362 2.770259 6.232636 8.574379 2.911666 3.840130 4.219158 2.184598 4.709703 5.823537 4.924492 1.107875 6.652398 5.056053 6.492138 6.423016 2.180097 7.906340 7.760545 8.373986 8.760518 3.735531 2.186971 4.662713 3.544299 4.658284 4.847274 2.573508 3.083855 4.689573 4.928860 1.773226 0.000000 8.156154 5.114548 2.177130 7.662529 3.981382 3.007971 6.134352 5.960304 2.246078 3.350230 7.097042 5.738602 3.309360 1.088743 4.733490 8.294481 7.011787 4.655374 5.745876 5.697678 7.199544 4.550902 3.690463 3.845741 2.744682 6.865845 5.792308 6.230375 6.955918 7.598216 6.665940 5.835376 4.833791 0.000000 7.064582 6.948411 1.017416 7.320327 5.557114 4.687241 7.766290 7.811344 3.268336 3.265923 8.950302 7.816599 2.151345 2.161412 4.543058 9.951807 8.983010 2.919755 4.944318 4.276281 6.434840 5.652396 5.319547 5.333112 4.905054 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4.805231 3.108519 2.557301 6.187286 6.899057 8.100591 9.590073 5.165830 1.786900 0.000000 10.199623 4.719927 9.860982 7.971043 5.916608 6.209297 3.527923 5.280438 7.584723 8.121119 2.200015 6.317618 9.538285 8.778493 7.755972 1.104941 7.231473 10.494297 8.884829 10.181811 9.016571 6.150777 6.804009 5.510372 6.336228 3.790428 3.800850 5.963241 4.613782 2.521869 2.544808 5.964006 7.061824 9.051330 10.827933 6.734773 1.786344 1.785175 0.000000 10.997815 4.214695 8.283640 9.567375 4.654869 5.987809 5.292091 2.834848 6.820263 7.653208 5.895052 2.201562 8.505823 7.285081 8.034655 7.197381 1.106663 9.580236 9.153343 9.853519 9.905940 5.043509 4.026673 6.685096 5.932056 5.236270 6.187847 2.573411 3.184609 5.299693 6.277628 3.117244 2.548291 7.191406 8.919670 7.639673 7.138650 7.912718 7.786385 0.000000 11.846653 4.219713 9.225317 10.169520 5.151511 6.366606 5.064813 2.827754 7.488393 8.441936 5.186090 2.200782 9.452824 8.067086 8.763793 6.444134 1.106656 10.611054 9.990527 10.833285 10.679572 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6.949918 6.529757 8.285023 9.199754 5.352086 3.922818 9.647892 9.993097 3.417842 5.684900 3.433769 10.003127 11.101980 2.181495 2.161207 1.094527 2.618058 6.223979 7.244720 6.558302 7.450260 8.284432 7.490989 8.827310 10.001652 10.466258 9.792597 10.533477 9.399781 6.726681 5.090800 4.350301 10.064029 9.381778 11.035723 10.773637 11.796327 11.757492 2.530058 0.000000 2.501894 7.269327 7.467492 1.018792 6.654176 6.729187 6.527038 8.174690 6.505378 5.376303 7.623007 9.505188 6.150416 7.641321 3.961730 7.330376 10.531450 5.832066 3.398509 4.552740 2.064419 5.693958 7.418396 6.242965 7.805074 6.114834 5.776409 7.802662 8.515014 8.454170 8.129550 10.004337 9.417116 8.680249 8.301269 3.637938 7.044627 6.669242 8.317597 10.259129 10.821190 11.482845 6.728809 4.615942 0.000000 3.241240 5.569251 6.247183 1.016405 4.957428 5.016362 4.883856 6.567678 4.949469 4.011892 6.049202 7.863976 5.057941 6.189573 2.634320 5.956370 8.976861 5.122181 2.699692 4.110645 2.128057 4.060090 5.786544 4.520700 6.085366 4.604522 4.091142 6.302536 6.957516 6.903905 6.497127 8.310909 7.773504 7.178272 7.171697 2.007330 5.806254 5.335180 6.991833 8.795758 9.294022 9.903025 6.156479 4.586471 1.754267 0.000000 C17H25N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:16,17,11,12,20,18,6,7,8,5,15,14,19,9,10,13,21,4,3,2,1/E:(1,2)(3,4)(8,9)/CRV:5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.1/rA:46O1NNNCCCCC3C3CCC3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s9;s7;s8;s3s10;s3s9;s10;s11;s12;s13;s15;s18s19;s1s4s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s14;s3;s15;s16;s16;s16;s17;s17;s17;s18;s20;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3668725 0.1449824 0.1167379 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 78331 LenC2= 13215 LenP2D= 40744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.52D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 250 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -900.649802130791 -900.794614287027 -0.144812156235 -900.877189699294 -0.082575412267 -900.123426707600 0.753762991695 -901.039192133972 -0.915765426372 -901.092440743526 -0.053248609554 -901.101805721534 -0.009364978008 -901.102537833329 -0.000732111795 -901.102665466200 -0.000127632871 -901.102670846336 -0.000005380136 -901.102668958876 0.000001887461 -901.102668198746 0.000000760129 -901.102669402641 -0.000001203894 -901.102669463321 -0.000000060680 -901.102669507872 -0.000000044551 -901.102669510783 -0.000000002911 -901.102669510847 -0.000000000064 -901.102669510882 -0.000000000035 -901.102669511 18 8.964709262057e+02 -5.299851172902e+03 1.900322456385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542528. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.66D+02 1.07D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.80D+02 2.06D+00. 138 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.99D-01 7.84D-02. 138 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.08D-04 2.53D-03. 73 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 6.02D-08 1.80D-05. 6 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.38D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.68D-15 3.99D-09. InvSVY: IOpt=1 It= 1 EMax= 9.54D-15 Solved reduced A of dimension 633 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.646 10.305 244.675 19.077 17.624 142.785 442.622 26.084 457.619 63.354 57.882 238.929 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4318.700S 2017-08-31T14:20:59.000+02:00 -18.71953 -14.04945 -14.01251 -13.98348 -9.99583 -9.94479 -9.93613 -9.91713 -9.91674 -9.91453 -9.91398 -9.91201 -9.90982 -9.90930 -9.90585 -9.90009 -9.89885 -9.88986 -9.88845 -9.88500 -9.88301 -0.93201 -0.90310 -0.83283 -0.81671 -0.77096 -0.73367 -0.70699 -0.69591 -0.68378 -0.67186 -0.64995 -0.61691 -0.59447 -0.59019 -0.55461 -0.54762 -0.52644 -0.52566 -0.51010 -0.50401 -0.49106 -0.48156 -0.44139 -0.43817 -0.43050 -0.42608 -0.40907 -0.40106 -0.39430 -0.38933 -0.38268 -0.37907 -0.37170 -0.36036 -0.35649 -0.35491 -0.35123 -0.34792 -0.34108 -0.33563 -0.32409 -0.31898 -0.31600 -0.30899 -0.30174 -0.29499 -0.29347 -0.29086 -0.28827 -0.27869 -0.27553 -0.24793 -0.21927 -0.20514 -0.19340 -0.18585 -0.15758 -0.06158 -0.04063 0.01676 0.03824 0.04097 0.04879 0.07533 0.07965 0.08339 0.09043 0.09943 0.10601 0.10886 0.11235 0.11884 0.11989 0.12805 0.13111 0.13197 0.14189 0.14850 0.15300 0.15705 0.16128 0.16242 0.16980 0.17271 0.17791 0.17959 0.18232 0.18553 0.18752 0.19086 0.19348 0.19949 0.20087 0.20996 0.21694 0.22072 0.22716 0.23237 0.23389 0.23852 0.24128 0.24610 0.25191 0.26343 0.26691 0.27474 0.27623 0.27725 0.28330 0.28720 0.29843 0.29913 0.30478 0.30943 0.32003 0.33093 0.33404 0.33768 0.34732 0.35065 0.35206 0.35709 0.36476 0.36865 0.37951 0.38132 0.38855 0.39039 0.39302 0.40770 0.41232 0.41381 0.41759 0.42216 0.42330 0.42624 0.43290 0.44267 0.44838 0.45791 0.46982 0.47366 0.48920 0.49500 0.51295 0.51592 0.52257 0.52687 0.53976 0.54649 0.55859 0.56093 0.57544 0.58878 0.59140 0.60934 0.61774 0.63748 0.65107 0.65897 0.68577 0.72633 0.75071 0.76825 0.78432 0.79682 0.81547 0.82993 0.83508 0.84862 0.86120 0.87051 0.88068 0.88618 0.89301 0.92498 0.93174 0.94435 0.95774 0.96155 0.96805 0.97093 0.98788 0.99160 1.00174 1.02734 1.03738 1.04751 1.05154 1.06233 1.07036 1.08212 1.08548 1.09257 1.10508 1.10660 1.10770 1.12738 1.12920 1.15143 1.16611 1.19465 1.20450 1.22271 1.23325 1.25275 1.27178 1.29098 1.29273 1.32307 1.36567 1.37800 1.43953 1.45176 1.46234 1.48095 1.55586 1.71536 22.30590 22.49680 22.50627 22.52752 22.53493 22.58386 22.59944 22.61103 22.61913 22.62506 22.65149 22.66530 22.67130 22.68980 22.72930 22.75723 22.80634 31.46572 31.49094 31.56419 41.57497 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.285467 -0.107131 -0.401004 -0.642422 -0.381233 -0.568700 -0.324541 -0.330583 0.408123 0.103205 -0.364286 -0.362803 0.229693 -0.441706 -0.525154 -0.684865 -0.684453 -0.340555 0.330902 -0.379996 0.111727 0.206044 0.218914 0.206533 0.229576 0.181411 0.190438 0.182815 0.198599 0.194995 0.216357 0.214683 0.193572 0.271069 0.307514 0.201246 0.207199 0.205944 0.221718 0.208712 0.207603 0.219356 0.231252 0.278554 0.333435 0.313711 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.285467 -0.107131 -0.093490 0.004725 0.043725 -0.132591 0.047308 0.050831 0.408123 0.103205 0.047065 0.045451 0.229693 -0.170637 -0.323908 -0.050004 -0.048781 -0.109303 0.330902 -0.101442 0.111727 0.00000 -1.64467221e+00 -1.03076870e+00 -4.20372507e-01 2.58646418e+02 1.03054592e+01 2.44675030e+02 1.90771882e+01 1.76238812e+01 1.42784829e+02 -28.0319 -13.2965 -3.7571 0.0003 0.0004 0.0005 2.8049 10.3980 18.6132 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.0081 6.3940 17.5171 36.7514 43.0449 56.9873 67.7852 70.5015 82.1494 105.9191 155.7364 179.4487 201.7829 209.2117 218.1979 231.8020 234.7743 253.5077 273.1102 314.0779 320.1437 335.9209 367.1083 395.1698 400.7370 434.3662 466.0599 467.6124 488.0790 509.6674 522.5319 542.4488 562.5200 595.2692 604.5899 636.4376 687.6467 737.3383 741.9177 745.2405 750.4928 766.5335 777.4575 796.6684 799.7256 830.9692 840.4228 867.2255 871.9131 873.7260 895.6979 902.2100 915.7997 983.8531 1002.5140 1020.6508 1038.5778 1044.1804 1047.4692 1059.8828 1071.1384 1083.4024 1094.5136 1112.2795 1115.3169 1126.0734 1142.7172 1153.9623 1194.6220 1215.7443 1240.3508 1247.2045 1253.0405 1258.2498 1281.0999 1285.2827 1287.3970 1290.7031 1300.1475 1311.7007 1313.2661 1321.6735 1355.6301 1363.4211 1365.4812 1376.1898 1387.7429 1388.4003 1395.4685 1427.2537 1462.4560 1463.9966 1465.9576 1468.4658 1474.4597 1475.7129 1476.8673 1477.2888 1478.4647 1480.6962 1486.9422 1488.8375 1564.2051 1570.2060 1591.8207 1629.0302 1630.8171 2841.6962 2851.3884 2868.2862 2971.9405 2972.4603 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7.0896 1.3810 30.3896 70.4896 32.0747 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.09 -0.07 0.33 0.00 0.00 0.02 0.01 0.01 -0.04 0.09 0.07 -0.34 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.01 0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.02 -0.01 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.01 0.01 -0.05 -0.03 -0.02 0.10 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.05 0.00 0.00 -0.01 0.09 0.07 -0.30 0.20 0.16 -0.74 -0.01 -0.05 0.12 0.00 0.01 -0.02 0.00 0.02 -0.10 -0.01 -0.04 0.13 0.02 0.04 -0.04 0.00 0.03 -0.04 -0.03 0.00 -0.10 0.05 0.05 0.03 0.00 0.02 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